# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cdmof102a_lt_mo
_database_code_depnum_ccdc_archive 'CCDC 1580056'
_audit_update_record             
;
2017-10-14 deposited with the CCDC.
2017-12-11 downloaded from the CCDC.
;
_audit_creation_date             2017-09-25
_audit_creation_method           
;
Olex2 1.2-ac21
(compiled 2015.09.16 svn.r134, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C18 H8 Cd N3 O4'
_chemical_formula_sum            'C18 H8 Cd N3 O4'
_chemical_formula_weight         442.67
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C72 H32 Cd4 N12 O16'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z'
3 'x+1/2, -y+1/2, -z'
4 '-x+1/2, y+1/2, -z'

_cell_length_a                   20.9793(4)
_cell_length_b                   13.5240(4)
_cell_length_c                   11.6673(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3310.29(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4305
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.0380
_cell_measurement_theta_min      2.0080
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    0.888
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       orthorhombic
_exptl_crystal_F_000             868
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
28 7 0 0.0698
11 -16 6 0.1023
-15 15 -6 0.1034
-5 -17 -7 0.0858
3 -2 -16 0.1684
0 19 0 0.0653
-22 12 5 0.1122
9 18 1 0.0719
-25 -10 0 0.0518
14 -17 -1 0.0607
-15 -16 2 0.0641
5 -4 16 0.1576
-4 -6 15 0.1558
-24 11 -1 0.0763
24 -11 1 0.0763
17 15 -3 0.0850
8 -18 -4 0.0760
7 8 15 0.1666

_exptl_crystal_size_max          0.354
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.128
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
27.9865 6.9870 -0.0091 -0.0410 -0.1632 -1.0010
10.9725 -15.9960 5.9871 -0.8162 -0.5494 0.0824
-14.9705 14.9979 -5.9858 0.8221 0.5727 0.0606
-5.0563 -17.0109 -7.0069 -0.8247 0.3268 0.4694
2.9392 -2.0294 -16.0033 -0.3460 0.9002 -0.1902
0.0427 19.0013 0.0098 0.8916 0.1356 -0.4270
-21.9334 12.0201 5.0165 0.9198 -0.0398 0.4384
9.0344 17.9987 1.0053 0.7392 0.0013 -0.6666
-24.9963 -9.9887 0.0062 -0.1394 0.1190 0.9780
13.9438 -17.0097 -1.0152 -0.9957 -0.1693 -0.0488
-15.0137 -15.9904 1.9987 -0.5263 -0.1171 0.8296
5.0389 -3.9749 15.9966 -0.0411 -1.0039 0.0840
-3.9595 -5.9724 14.9996 -0.0295 -0.8911 0.3911
-23.9535 11.0106 -0.9835 0.8196 0.3198 0.4669
23.9535 -11.0106 0.9835 -0.8196 -0.3198 -0.4669
17.0060 14.9876 -3.0001 0.4397 0.1533 -0.8765
7.9379 -18.0121 -4.0132 -1.0033 0.0450 0.1273
7.0605 8.0233 15.0018 0.4823 -0.8749 -0.2550

_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7832
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.94
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  -3.00   1.00   17.50    --   26.84  19.00  30.00   26
  2  ω      9.00 102.00   1.00   17.50    --   26.84  19.00  30.00   93
  3  ω     63.00  97.00   1.00   17.50    --   26.84 178.00  90.00   34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0131797000
_diffrn_orient_matrix_UB_12      0.0469437000
_diffrn_orient_matrix_UB_13      0.0132455000
_diffrn_orient_matrix_UB_21      -0.0076452000
_diffrn_orient_matrix_UB_22      0.0071828000
_diffrn_orient_matrix_UB_23      -0.0585641000
_diffrn_orient_matrix_UB_31      -0.0301683000
_diffrn_orient_matrix_UB_32      -0.0224087000
_diffrn_orient_matrix_UB_33      0.0091846000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5719
_reflns_number_total             6201
_reflns_odcompleteness_completeness 99.03
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.658
_refine_diff_density_min         -1.116
_refine_diff_density_rms         0.208
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.47(7)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         6201
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0713
_refine_ls_restrained_S_all      1.181
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1482P)²+0.4118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2217
_refine_ls_wR_factor_ref         0.2289
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C10(H10), C6(H6), C2AA(H2AA), C12(H12), C3(H3), C4(H4), C0AA(H0AA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Cd1 Cd 0.06574(2) 0.90201(4) 0.52342(5) 0.03054(19) Uani 1 d . . .
N5 N 0.0635(3) 0.9074(5) 0.7198(5) 0.0346(13) Uani 1 d . . .
O21 O 0.0518(2) 1.0765(4) 0.5226(7) 0.0385(12) Uani 1 d . . .
N11 N 0.0663(3) 0.9083(5) 0.3238(7) 0.0432(16) Uani 1 d . . .
O22 O -0.0115(2) 0.7743(4) 0.5160(6) 0.0401(12) Uani 1 d . . .
O25 O 0.1773(2) 0.9182(4) 0.5278(8) 0.0489(15) Uani 1 d . . .
C2 C 0.0648(4) 0.9082(6) 0.9591(8) 0.0435(19) Uani 1 d . . .
C8 C 0.0668(4) 0.9068(6) 1.0876(7) 0.0381(17) Uani 1 d . . .
C14 C -0.1248(3) 0.7893(6) 0.5080(8) 0.0367(18) Uani 1 d . . .
C20 C -0.0585(3) 0.8325(5) 0.5166(8) 0.0319(14) Uani 1 d . . .
C23 C 0.1864(3) 0.8253(6) 0.5142(9) 0.0358(16) Uani 1 d . . .
C1AA C 0.3050(4) 0.8498(6) 0.5072(15) 0.067(4) Uani 1 d . . .
C17 C 0.2526(3) 0.7878(5) 0.5069(8) 0.0369(18) Uani 1 d . . .
O24 O 0.1405(2) 0.7686(4) 0.5086(7) 0.0518(19) Uani 1 d . . .
C18 C 0.2618(3) 0.6880(6) 0.4978(11) 0.051(3) Uani 1 d . . .
C15 C -0.1323(4) 0.6868(7) 0.5010(14) 0.068(4) Uani 1 d . . .
C7 C 0.1125(5) 0.9547(8) 0.8944(8) 0.052(2) Uani 1 d . . .
H7 H 0.1461 0.9866 0.9310 0.063 Uiso 1 calc . . R
C19 C -0.1763(4) 0.8519(6) 0.5068(13) 0.055(3) Uani 1 d . . .
C10 C 0.0870(4) 0.9860(7) 0.2653(8) 0.044(2) Uani 1 d . . .
H10 H 0.1020 1.0404 0.3059 0.053 Uiso 1 calc . . R
C6 C 0.1095(5) 0.9528(8) 0.7767(9) 0.049(2) Uani 1 d . . .
H6 H 0.1413 0.9848 0.7353 0.058 Uiso 1 calc . . R
C2AA C 0.0876(5) 0.9901(7) 1.1462(9) 0.050(2) Uani 1 d . . .
H2AA H 0.1012 1.0463 1.1075 0.060 Uiso 1 calc . . R
C12 C 0.0437(5) 0.8307(7) 0.2649(8) 0.047(2) Uani 1 d . . .
H12 H 0.0268 0.7771 0.3043 0.056 Uiso 1 calc . . R
C3 C 0.0180(4) 0.8610(7) 0.9003(8) 0.046(2) Uani 1 d . . .
H3 H -0.0140 0.8273 0.9393 0.055 Uiso 1 calc . . R
C4 C 0.0184(4) 0.8638(8) 0.7794(9) 0.048(2) Uani 1 d . . .
H4 H -0.0147 0.8332 0.7400 0.057 Uiso 1 calc . . R
C0AA C 0.0453(5) 0.8295(7) 1.1493(9) 0.053(2) Uani 1 d . . .
H0AA H 0.0312 0.7733 1.1110 0.063 Uiso 1 calc . . R
N0AA N 0.3135(11) 0.957(2) 0.494(3) 0.225(12) Uiso 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N5 2.293(6) . ?
Cd1 O21 2.378(5) . ?
Cd1 O21 2.483(5) 2_575 ?
Cd1 N11 2.330(8) . ?
Cd1 O22 2.370(5) . ?
Cd1 O25 2.351(5) . ?
Cd1 C23 2.738(7) . ?
Cd1 O24 2.396(5) . ?
N5 C6 1.323(12) . ?
N5 C4 1.314(11) . ?
O21 Cd1 2.484(5) 2_575 ?
O21 C20 1.240(9) 2_575 ?
N11 C10 1.326(12) . ?
N11 C12 1.341(12) . ?
O22 C20 1.263(8) . ?
O25 C23 1.281(9) . ?
C2 C8 1.499(11) . ?
C2 C7 1.402(12) . ?
C2 C3 1.359(12) . ?
C8 C2AA 1.389(12) . ?
C8 C0AA 1.347(13) . ?
C14 C20 1.513(9) . ?
C14 C15 1.397(12) . ?
C14 C19 1.372(11) . ?
C20 O21 1.240(9) 2_575 ?
C23 C17 1.482(9) . ?
C23 O24 1.232(9) . ?
C1AA C17 1.383(12) . ?
C1AA C15 1.407(12) 3_566 ?
C1AA N0AA 1.47(3) . ?
C17 C18 1.368(11) . ?
C18 C19 1.407(10) 3_566 ?
C15 C1AA 1.407(12) 3_466 ?
C7 H7 0.9300 . ?
C7 C6 1.375(14) . ?
C19 C18 1.407(10) 3_466 ?
C10 H10 0.9300 . ?
C10 C2AA 1.390(14) 1_554 ?
C6 H6 0.9300 . ?
C2AA C10 1.390(14) 1_556 ?
C2AA H2AA 0.9300 . ?
C12 H12 0.9300 . ?
C12 C0AA 1.349(14) 1_554 ?
C3 H3 0.9300 . ?
C3 C4 1.412(13) . ?
C4 H4 0.9300 . ?
C0AA C12 1.349(14) 1_556 ?
C0AA H0AA 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Cd1 O21 88.8(2) . 2_575 ?
N5 Cd1 O21 88.3(2) . . ?
N5 Cd1 N11 176.0(2) . . ?
N5 Cd1 O22 92.6(2) . . ?
N5 Cd1 O25 89.8(3) . . ?
N5 Cd1 C23 94.0(3) . . ?
N5 Cd1 O24 96.3(3) . . ?
O21 Cd1 O21 76.24(19) . 2_575 ?
O21 Cd1 C23 119.3(2) . . ?
O21 Cd1 C23 164.2(2) 2_575 . ?
O21 Cd1 O24 145.80(18) . . ?
N11 Cd1 O21 87.7(2) . . ?
N11 Cd1 O21 89.8(2) . 2_575 ?
N11 Cd1 O22 89.6(2) . . ?
N11 Cd1 O25 90.8(3) . . ?
N11 Cd1 C23 88.3(3) . . ?
N11 Cd1 O24 87.3(3) . . ?
O22 Cd1 O21 53.58(17) . 2_575 ?
O22 Cd1 O21 129.76(18) . . ?
O22 Cd1 C23 110.7(2) . . ?
O22 Cd1 O24 84.01(18) . . ?
O25 Cd1 O21 91.70(18) . . ?
O25 Cd1 O21 167.90(18) . 2_575 ?
O25 Cd1 O22 138.51(17) . . ?
O25 Cd1 C23 27.9(2) . . ?
O25 Cd1 O24 54.58(19) . . ?
O24 Cd1 O21 137.52(18) . 2_575 ?
O24 Cd1 C23 26.7(2) . . ?
C6 N5 Cd1 120.1(6) . . ?
C4 N5 Cd1 122.0(6) . . ?
C4 N5 C6 117.9(8) . . ?
Cd1 O21 Cd1 103.76(19) . 2_575 ?
C20 O21 Cd1 166.1(5) 2_575 . ?
C20 O21 Cd1 89.8(4) 2_575 2_575 ?
C10 N11 Cd1 123.0(6) . . ?
C10 N11 C12 118.1(9) . . ?
C12 N11 Cd1 118.8(6) . . ?
C20 O22 Cd1 94.5(4) . . ?
C23 O25 Cd1 93.1(4) . . ?
C7 C2 C8 121.7(8) . . ?
C3 C2 C8 121.2(8) . . ?
C3 C2 C7 117.1(9) . . ?
C2AA C8 C2 119.4(8) . . ?
C0AA C8 C2 122.4(8) . . ?
C0AA C8 C2AA 118.1(8) . . ?
C15 C14 C20 119.4(7) . . ?
C19 C14 C20 119.1(6) . . ?
C19 C14 C15 121.5(7) . . ?
O21 C20 O22 122.1(6) 2_575 . ?
O21 C20 C14 119.4(6) 2_575 . ?
O22 C20 C14 118.5(6) . . ?
O25 C23 Cd1 59.1(4) . . ?
O25 C23 C17 118.8(7) . . ?
C17 C23 Cd1 177.5(6) . . ?
O24 C23 Cd1 61.0(4) . . ?
O24 C23 O25 120.0(6) . . ?
O24 C23 C17 121.2(6) . . ?
C17 C1AA C15 121.9(7) . 3_566 ?
C17 C1AA N0AA 134.0(12) . . ?
C15 C1AA N0AA 103.1(12) 3_566 . ?
C1AA C17 C23 122.6(6) . . ?
C18 C17 C23 118.3(7) . . ?
C18 C17 C1AA 119.1(6) . . ?
C23 O24 Cd1 92.3(4) . . ?
C17 C18 C19 120.8(7) . 3_566 ?
C14 C15 C1AA 117.3(8) . 3_466 ?
C2 C7 H7 120.1 . . ?
C6 C7 C2 119.8(9) . . ?
C6 C7 H7 120.1 . . ?
C14 C19 C18 119.3(7) . 3_466 ?
N11 C10 H10 118.4 . . ?
N11 C10 C2AA 123.3(9) . 1_554 ?
C2AA C10 H10 118.4 1_554 . ?
N5 C6 C7 122.9(9) . . ?
N5 C6 H6 118.5 . . ?
C7 C6 H6 118.5 . . ?
C8 C2AA C10 117.2(9) . 1_556 ?
C8 C2AA H2AA 121.4 . . ?
C10 C2AA H2AA 121.4 1_556 . ?
N11 C12 H12 119.5 . . ?
N11 C12 C0AA 120.9(9) . 1_554 ?
C0AA C12 H12 119.5 1_554 . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.2(8) . . ?
C4 C3 H3 120.4 . . ?
N5 C4 C3 123.1(8) . . ?
N5 C4 H4 118.5 . . ?
C3 C4 H4 118.5 . . ?
C8 C0AA C12 122.2(9) . 1_556 ?
C8 C0AA H0AA 118.9 . . ?
C12 C0AA H0AA 118.9 1_556 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 N5 C6 C7 -176.9(9) . . . . ?
Cd1 N5 C4 C3 176.1(8) . . . . ?
Cd1 N11 C10 C2AA 179.9(7) . . . 1_554 ?
Cd1 N11 C12 C0AA -177.5(8) . . . 1_554 ?
Cd1 O22 C20 O21 -1.5(11) . . . 2_575 ?
Cd1 O22 C20 C14 177.6(7) . . . . ?
Cd1 O25 C23 C17 178.5(8) . . . . ?
Cd1 O25 C23 O24 -2.2(11) . . . . ?
Cd1 C23 C17 C1AA 27(17) . . . . ?
Cd1 C23 C17 C18 -152(16) . . . . ?
N5 Cd1 O21 Cd1 -88.8(3) . . . 2_575 ?
N5 Cd1 O21 C20 104(3) . . . 2_575 ?
N5 Cd1 N11 C10 36(3) . . . . ?
N5 Cd1 N11 C12 -143(3) . . . . ?
N5 Cd1 O22 C20 87.4(6) . . . . ?
N5 Cd1 O25 C23 99.1(7) . . . . ?
N5 Cd1 C23 O25 -81.8(7) . . . . ?
N5 Cd1 C23 C17 -113(16) . . . . ?
N5 Cd1 C23 O24 96.0(6) . . . . ?
N5 Cd1 O24 C23 -86.5(7) . . . . ?
O21 Cd1 N5 C6 -142.1(7) 2_575 . . . ?
O21 Cd1 N5 C6 -65.9(7) . . . . ?
O21 Cd1 N5 C4 40.0(7) 2_575 . . . ?
O21 Cd1 N5 C4 116.3(7) . . . . ?
O21 Cd1 O21 Cd1 0.5(4) 2_575 . . 2_575 ?
O21 Cd1 O21 C20 -167(3) 2_575 . . 2_575 ?
O21 Cd1 N11 C10 106.1(6) 2_575 . . . ?
O21 Cd1 N11 C10 29.9(6) . . . . ?
O21 Cd1 N11 C12 -72.8(6) 2_575 . . . ?
O21 Cd1 N11 C12 -149.0(6) . . . . ?
O21 Cd1 O22 C20 -2.5(7) . . . . ?
O21 Cd1 O22 C20 0.8(6) 2_575 . . . ?
O21 Cd1 O25 C23 -177.6(10) 2_575 . . . ?
O21 Cd1 O25 C23 -172.6(8) . . . . ?
O21 Cd1 C23 O25 178.1(8) 2_575 . . . ?
O21 Cd1 C23 O25 8.5(9) . . . . ?
O21 Cd1 C23 C17 -23(17) . . . . ?
O21 Cd1 C23 C17 146(16) 2_575 . . . ?
O21 Cd1 C23 O24 -173.7(6) . . . . ?
O21 Cd1 C23 O24 -4.1(15) 2_575 . . . ?
O21 Cd1 O24 C23 9.8(9) . . . . ?
O21 Cd1 O24 C23 178.4(6) 2_575 . . . ?
N11 Cd1 N5 C6 -72(3) . . . . ?
N11 Cd1 N5 C4 111(3) . . . . ?
N11 Cd1 O21 Cd1 90.8(3) . . . 2_575 ?
N11 Cd1 O21 C20 -77(3) . . . 2_575 ?
N11 Cd1 O22 C20 -89.2(6) . . . . ?
N11 Cd1 O25 C23 -84.9(7) . . . . ?
N11 Cd1 C23 O25 94.9(7) . . . . ?
N11 Cd1 C23 C17 63(16) . . . . ?
N11 Cd1 C23 O24 -87.3(6) . . . . ?
N11 Cd1 O24 C23 91.6(7) . . . . ?
O22 Cd1 N5 C6 164.4(7) . . . . ?
O22 Cd1 N5 C4 -13.4(7) . . . . ?
O22 Cd1 O21 Cd1 3.2(5) . . . 2_575 ?
O22 Cd1 O21 C20 -164(3) . . . 2_575 ?
O22 Cd1 N11 C10 159.7(6) . . . . ?
O22 Cd1 N11 C12 -19.2(6) . . . . ?
O22 Cd1 O25 C23 5.5(9) . . . . ?
O22 Cd1 C23 O25 -176.1(7) . . . . ?
O22 Cd1 C23 C17 152(16) . . . . ?
O22 Cd1 C23 O24 1.7(7) . . . . ?
O22 Cd1 O24 C23 -178.4(7) . . . . ?
O25 Cd1 N5 C6 25.8(7) . . . . ?
O25 Cd1 N5 C4 -152.0(7) . . . . ?
O25 Cd1 O21 Cd1 -178.5(4) . . . 2_575 ?
O25 Cd1 O21 C20 14(3) . . . 2_575 ?
O25 Cd1 N11 C10 -61.8(7) . . . . ?
O25 Cd1 N11 C12 119.3(6) . . . . ?
O25 Cd1 O22 C20 -180.0(6) . . . . ?
O25 Cd1 C23 C17 -32(16) . . . . ?
O25 Cd1 C23 O24 177.8(11) . . . . ?
O25 Cd1 O24 C23 -1.3(6) . . . . ?
O25 C23 C17 C1AA -4.0(18) . . . . ?
O25 C23 C17 C18 177.0(11) . . . . ?
O25 C23 O24 Cd1 2.2(11) . . . . ?
C2 C8 C2AA C10 178.5(8) . . . 1_556 ?
C2 C8 C0AA C12 -176.1(9) . . . 1_556 ?
C2 C7 C6 N5 -0.9(17) . . . . ?
C2 C3 C4 N5 2.3(16) . . . . ?
C8 C2 C7 C6 178.9(10) . . . . ?
C8 C2 C3 C4 -179.5(9) . . . . ?
C20 C14 C15 C1AA -179.8(12) . . . 3_466 ?
C20 C14 C19 C18 -178.2(11) . . . 3_466 ?
C23 Cd1 N5 C6 53.4(7) . . . . ?
C23 Cd1 N5 C4 -124.4(7) . . . . ?
C23 Cd1 O21 Cd1 177.6(3) . . . 2_575 ?
C23 Cd1 O21 C20 10(3) . . . 2_575 ?
C23 Cd1 N11 C10 -89.5(7) . . . . ?
C23 Cd1 N11 C12 91.6(6) . . . . ?
C23 Cd1 O22 C20 -177.3(5) . . . . ?
C23 C17 C18 C19 -178.6(12) . . . 3_566 ?
C1AA C17 C18 C19 2.4(17) . . . 3_566 ?
C17 C23 O24 Cd1 -178.6(9) . . . . ?
O24 Cd1 N5 C6 80.1(7) . . . . ?
O24 Cd1 N5 C4 -97.7(7) . . . . ?
O24 Cd1 O21 Cd1 172.6(4) . . . 2_575 ?
O24 Cd1 O21 C20 5(3) . . . 2_575 ?
O24 Cd1 N11 C10 -116.3(7) . . . . ?
O24 Cd1 N11 C12 64.8(6) . . . . ?
O24 Cd1 O22 C20 -176.5(6) . . . . ?
O24 Cd1 O25 C23 1.2(6) . . . . ?
O24 Cd1 C23 O25 -177.8(11) . . . . ?
O24 Cd1 C23 C17 151(17) . . . . ?
O24 C23 C17 C1AA 176.7(12) . . . . ?
O24 C23 C17 C18 -2.3(16) . . . . ?
C15 C14 C20 O21 179.9(12) . . . 2_575 ?
C15 C14 C20 O22 0.7(15) . . . . ?
C15 C14 C19 C18 2.1(19) . . . 3_466 ?
C15 C1AA C17 C23 -179.3(13) 3_566 . . . ?
C15 C1AA C17 C18 0(2) 3_566 . . . ?
C7 C2 C8 C2AA 38.6(13) . . . . ?
C7 C2 C8 C0AA -145.5(10) . . . . ?
C7 C2 C3 C4 -2.1(13) . . . . ?
C19 C14 C20 O21 0.1(15) . . . 2_575 ?
C19 C14 C20 O22 -179.1(10) . . . . ?
C19 C14 C15 C1AA 0(2) . . . 3_466 ?
C10 N11 C12 C0AA 3.6(13) . . . 1_554 ?
C6 N5 C4 C3 -1.7(14) . . . . ?
C2AA C8 C0AA C12 -0.2(15) . . . 1_556 ?
C12 N11 C10 C2AA -1.2(13) . . . 1_554 ?
C3 C2 C8 C2AA -144.1(9) . . . . ?
C3 C2 C8 C0AA 31.7(13) . . . . ?
C3 C2 C7 C6 1.5(14) . . . . ?
C4 N5 C6 C7 1.0(15) . . . . ?
C0AA C8 C2AA C10 2.5(13) . . . 1_556 ?
N0AA C1AA C17 C23 -13(3) . . . . ?
N0AA C1AA C17 C18 166(3) . . . . ?

_olex2_date_sample_data_collection 2016-11-07
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.533
_oxdiff_exptl_absorpt_empirical_full_min 0.719
